Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30343492

Structure

InChI Key TXPHCQAYEMUUOL-UHFFFAOYSA-N
Smiles C[N]2C(=C1C=CC=CC1=N2)N
InChI
InChI=1S/C8H9N3/c1-11-8(9)6-4-2-3-5-7(6)10-11/h2-5H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N3
Molecular Weight 147.08
AlogP 1.16
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 43.84
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 97990-19-7
NORMAN SUSDAT
PubChem 590075
ChemSpider 512947.0